AMBER Archive (2007)

Subject: AMBER: Pressure Variation for NPT simulation of TIP5P water

From: Biman Jana (bjana_at_sscu.iisc.ernet.in)
Date: Thu Nov 22 2007 - 08:50:16 CST

Dear Amber User,
                 I am doing the NPT simulation of bulk TIP5P water. I am
using TAUP=0.2 for the equilibration part ( ~ 1.2 ns) and then production
run at TAUP=2.0 (~1 ns) at 300K. What i find is that the density i am
getting is somewhat correct but the average pressure is 1.4 instead of
1.0. Can anybody tell me where i am going wrong and also any suggestions
will be highly appreciated.

Biman Jana 

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